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Search term: CS[C@@H]([C@H](N)C(O)=O)C(O)=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (3S)-3-(Methylsulfanyl)-L-aspartic acid | C5H9NO4S

(3S)-3-(Methylsulfanyl)-L-aspartic acid

  • Molecular FormulaC5H9NO4S
  • Average mass179.194 Da
  • Monoisotopic mass179.025223 Da
  • ChemSpider ID59051482

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S)-3-(Methylsulfanyl)-L-asparaginsäure [German] [ACD/IUPAC Name]
(3S)-3-(Methylsulfanyl)-L-aspartic acid [ACD/IUPAC Name]
Acide (3S)-3-(méthylsulfanyl)-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, 3-(methylthio)-, (3S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 294.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.8±6.0 kJ/mol
Flash Point: 132.1±27.3 °C
Index of Refraction: 1.585
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 74.8±3.0 dyne/cm
Molar Volume: 118.7±3.0 cm3

Click to predict properties on the Chemicalize site


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